HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 3.774 | 7.036 | 28.832 | 90.00 | 96.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.788 | 6.943 | 27.952 | 90.00 | 97.36 | 90.00 | -476.748 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 3.680 | 7.054 | 29.217 | 90.00 | 95.71 | 90.00 | -65941.951 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 3.775 | 7.041 | 28.872 | 90.00 | 96.26 | 90.00 | -475.863 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.623 | 7.300 | 27.119 | 90.00 | 95.53 | 90.00 | -476.743 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.591 | 7.082 | 29.301 | 90.00 | 95.86 | 90.00 | -65941.930 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.686 | 7.528 | 27.880 | 90.00 | 93.20 | 90.00 | -475.130 eV | 2.39% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.